> Sorry i'm probably being a bit slow, but i can't see where the "bond-type" > atom names/types don't correspond with the opls-xxx names from the > ffoplsbon.atp and ffoplsbon.rtp files for use with the ffoplsbon.itp file > names.
The header for ffoplsaanb.itp is [ atomtypes ] ; full atom descriptions are available in ffoplsaa.atp ; name bond_type mass charge ptype sigma epsilon opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG opls_002 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01 ; SIG opls_003 N 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00 opls_005 C2 6 14.02700 0.200 A 3.80000e-01 4.93712e-01 ; SIG The header for ffoplsaa.atp is opls_001 12.01100 ; opls_002 15.99940 ; opls_003 14.00670 ; opls_004 1.00800 ; opls_005 14.02700 ; So evidently opls_005 is a nitrogen atom... so what's with the "C2 6"? Further, there is no bonded interaction in ffoplsaa.rtp for "C2", but there is C_2... So I really don't understand what is going on. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
